methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate

C13H10FN3O2 — CID 123853590

IUPACmethyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1/N=C/C(C#N)CC#N
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)11-6-10(14)2-3-12(11)17-8-9(7-16)4-5-15/h2-3,6,8-9H,4H2,1H3/b17-8+
InChIKeyFWFAATHXLFGPCL-CAOOACKPSA-N
MW259.24 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate

methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate (PubChem CID 123853590) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate
PubChem CID123853590
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1/N=C/C(C#N)CC#N
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)11-6-10(14)2-3-12(11)17-8-9(7-16)4-5-15/h2-3,6,8-9H,4H2,1H3/b17-8+
InChIKeyFWFAATHXLFGPCL-CAOOACKPSA-N
XLogP2.37
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
CID 168523640
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
2-amino-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62093542
methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 103833465
methyl 5-fluoro-2-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 118318794
methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
CID 118307052
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate?
The IUPAC name of methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate (CID 123853590) is methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate is COC(=O)c1cc(F)ccc1/N=C/C(C#N)CC#N.
What is the InChIKey of methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate?
The InChIKey is FWFAATHXLFGPCL-CAOOACKPSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-19-13(18)11-6-10(14)2-3-12(11)17-8-9(7-16)4-5-15/h2-3,6,8-9H,4H2,1H3/b17-8+.
What are the key properties of methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate?
methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate has a molecular weight of 259.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dicyanopropylideneamino)-5-fluorobenzoate is sourced from PubChem (CID 123853590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).